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BDBM50150874

E3L046817
Internal ID: BDB046817
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046817/BDB046817.sdf
Basic Properties
Compound ID
E3L046817
Internal ID
BDB046817
Molecular formula
C18H20N2O5S
Molecular weight
376.434000
Exact mass
376.109293
XLogP
2.4136
TPSA
84.9400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
GVIOXIPLOUEGTN-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c(OC)c1
Aliases
BDBM50150874 (preferred) 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide (source_name) BDBM50150874 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50150874 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150874 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID16826960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046817/BDB046817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046817/BDB046817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046817/BDB046817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046817/BDB046817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046817/BDB046817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150874 IC50 2500 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1